Hirshfeld Surface Method and Its Application in Energetic Crystals

Crystal Growth & Design, Год журнала: 2021, Номер 21(12), С. 6619 - 6634

Опубликована: Ноя. 9, 2021

Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, sensitivity. The Hirshfeld surface method a straightforward tool reveal nowadays has become increasingly popular in field materials. This article highlights wide range applications this describing including hydrogen bonding, π-stacking, halogen lone pair−π (n−π) stacking, patterns, predicting shear sliding characteristic further impact Meanwhile, roughness quantitative description interaction strength method, main shortcoming, pointed out herein. Thus, work expected guide right full use method. Besides, we present perspective about using rapidly screen mode sensitivity; thus, fast screening two most important can be implemented, combination with existing mature energy prediction methods based on components. Thereby, more reliable procedure an additional consideration pattern will produced, setting basis for data-driven crystal engineering research

Язык: Английский

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High performance and heat-resistant pyrazole-1,2,4-triazole energetic materials: Tuning the thermal stability by asymmetric framework and azo-bistriazole bridge

Chemical Engineering Journal, Год журнала: 2022, Номер 433, С. 134480 - 134480

Опубликована: Янв. 6, 2022

Язык: Английский

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Recent advances in triazoles as tyrosinase inhibitors

European Journal of Medicinal Chemistry, Год журнала: 2023, Номер 259, С. 115655 - 115655

Опубликована: Июль 20, 2023

Язык: Английский

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Machine Learning-Assisted High-Throughput Virtual Screening for On-Demand Customization of Advanced Energetic Materials

Engineering, Год журнала: 2022, Номер 10, С. 99 - 109

Опубликована: Фев. 24, 2022

Finding energetic materials with tailored properties is always a significant challenge due to low research efficiency in trial and error. Herein, methodology combining domain knowledge, machine learning algorithm, experiments presented for accelerating the discovery of novel materials. A high-throughput virtual screening (HTVS) system integrating on-demand molecular generation models covering prediction crystal packing mode scoring established. With proposed HTVS system, candidate molecules promising desirable are rapidly targeted from generated space containing 25 112 molecules. Furthermore, study structure shows that good comprehensive performances target molecule agreement predicted results, thus verifying effectiveness methodology. This work demonstrates new paradigm discovering can be extended other organic without manifest obstacles.

Язык: Английский

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Synthesis of Ideal Energetic Materials with High Density and Performance Based on 5-Aminotetrazole

Crystal Growth & Design, Год журнала: 2022, Номер 22(4), С. 2594 - 2601

Опубликована: Март 16, 2022

In this study, a series of energetic compounds featuring intramolecular hydrogen bonds were demonstrated by the substituted reaction with 5-aminotetrazole. Notably, representative 3 and 6 exhibit high density (1.910 g cm–3 1.905 cm–3) good detonation properties (3: D = 9072 m s–1, P 37.1 GPa, 6: 8861 32.3 GPa). Additionally, combining other advantages such as simple preparation, thermostability (Td 265 °C), insensitivity (IS > 40 J, FS 360 N), compound is an ideal insensitive HEDM candidate.

Язык: Английский

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Energetic Cocrystallization as the Most Significant Crystal Engineering Way to Create New Energetic Materials

Crystal Growth & Design, Год журнала: 2022, Номер 22(2), С. 954 - 970

Опубликована: Янв. 13, 2022

Crystal engineering is a highly efficient way to create new materials with the desired properties. Energetic cocrystallization has been thriving for ∼10 years since appearance of series TNT-based energetic cocrystals (ECCs). ECCs serve as one important aspect crystal (EMs). This article presents brief overview regarding component, intermolecular interaction, packing structure, main properties, and preparation, well theoretical treatment some issues raised future development. In most cases, properties an ECC are each moderated between those pure components, setting basis tuning by existing molecules, instead synthesizing molecules; meanwhile, there also exceptions, such higher density, detonation or lower impact sensitivity in comparison both components. These exceptions mutated will expand EMs. Generally, currently staying at primary stage, much effort being required solve urgent issues, property evaluation, large-scale fabrication, applications. Still, promising alternative EMs after all, it huge challenge synthesize satisfactory molecule.

Язык: Английский

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An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Июль 27, 2024

Язык: Английский

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n−π Stacking in Energetic Crystals

Crystal Growth & Design, Год журнала: 2022, Номер 22(3), С. 1991 - 2000

Опубликована: Фев. 18, 2022

n−π stacking refers to the molecular through lone-pair electron (n)-π-structure interaction. As an important mode supplementary hydrogen bonding (HB) and π–π stacking, which are usually dominant in intermolecular interaction, it has generally been ignored energetic crystals. This work extracts typical stacked single-component crystals cocrystals from CSD categorizes them into three forms, including contacts of NO2 benzene ring, heterocycle, furazan ring–furazan ring. The nature weak electrostatic attraction because each couple always possesses a weakly positively charged π negatively n. ranges 6.3 20.0 kJ/mol energy is weaker than HB stacking. exhibits T-shape can hardly occur alone for planar molecules with strong acceptors donors. Hopefully, this expected enrich perfect knowledge interactions pave way comprehensive understanding therein.

Язык: Английский

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Synthesis and Characterization of Azido-Functionalized 1,2,3-Triazole and Fused 1,2,3-Triazole

The Journal of Organic Chemistry, Год журнала: 2023, Номер 88(7), С. 4301 - 4308

Опубликована: Март 10, 2023

Here, we report the nitration of NH on 1,2,3-triazole ring and synthesis several nitrogen-rich energetic compounds based key intermediate 4-azido-5-(chlorodinitromethyl)-2-nitro-2H-1,2,3-triazole (5). Starting from 4-amino-1H-1,2,3-triazole-5-carbonitrile (1), successfully constructed compound 5 through four steps. Subsequently, dechlorination gave potassium 4-azido-5-(dinitromethyl)-2H-1,2,3-triazole (6) (IS = 1 J, vD 8802 m s-1). Additionally, diammonium (8) dihydrazinium (9) salts were also synthesized characterized. A novel fused heterocycle, namely, 6H-[1,2,3]triazolo[4,5-d][1,2,3] triazine-6,7-diamine (10), was surprisingly obtained, which has a high nitrogen content 73.66% shows good thermal stability (Tdec 203 °C) insensitivity to mechanical stimuli, while detonation velocity (vD) pressure (P) reach 8421 s-1 26.0 GPa, respectively.

Язык: Английский

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Prediction and Construction of Energetic Materials Based on Machine Learning Methods

Molecules, Год журнала: 2022, Номер 28(1), С. 322 - 322

Опубликована: Дек. 31, 2022

Energetic materials (EMs) are the core of weapons and equipment. Achieving precise molecular design efficient green synthesis EMs has long been one primary concerns researchers around world. Traditionally, advanced were discovered through a trial-and-error processes, which required research development (R&D) cycles high costs. In recent years, machine learning (ML) method matured into tool that compliments aids experimental studies for predicting designing EMs. This paper reviews critical process ML methods to discover predict EMs, including data preparation, feature extraction, model construction, performance evaluation. The main ideas basic steps applying analyzed outlined. state-of-the-art about applications in property prediction inverse material is further summarized. Finally, existing challenges strategies coping with proposed.

Язык: Английский

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